3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione

C20H25Cl2N7O2 — CID 55837660

IUPAC3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ncc(Cl)cc3Cl)CC1)n2C
InChIInChI=1S/C20H25Cl2N7O2/c1-3-4-5-29-18-16(19(30)25-20(29)31)26(2)15(24-18)12-27-6-8-28(9-7-27)17-14(22)10-13(21)11-23-17/h10-11H,3-9,12H2,1-2H3,(H,25,30,31)
InChIKeySACJYCWOHWRTQE-UHFFFAOYSA-N
MW466.37 g/mol
LogP2.25
Rot. Bonds6

About 3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione

3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione (PubChem CID 55837660) has the molecular formula C20H25Cl2N7O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
PubChem CID55837660
Molecular FormulaC20H25Cl2N7O2
Molecular Weight466.37 g/mol
Exact Mass465.14
IUPAC Name3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ncc(Cl)cc3Cl)CC1)n2C
InChIInChI=1S/C20H25Cl2N7O2/c1-3-4-5-29-18-16(19(30)25-20(29)31)26(2)15(24-18)12-27-6-8-28(9-7-27)17-14(22)10-13(21)11-23-17/h10-11H,3-9,12H2,1-2H3,(H,25,30,31)
InChIKeySACJYCWOHWRTQE-UHFFFAOYSA-N
XLogP2.25
TPSA92.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

3-butyl-8-[[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55489138
3-butyl-7-ethyl-8-[[4-(2-methylpyrimidin-4-yl)piperazin-1-yl]methyl]purine-2,6-dione
CID 167807424
3-butyl-8-[(3-hydroxypiperidin-1-yl)methyl]-7-methylpurine-2,6-dione
CID 110879697
ethyl 1-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperidine-4-carboxylate
CID 47011027
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 55411091
3-butyl-8-[[3-(1-hydroxyethyl)pyrrolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 110020258
2-[4-[(3-butyl-7-methyl-2,6-dioxopurin-8-yl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 55432347
3-butyl-8-[(2-chloro-4-fluorophenoxy)methyl]-7-methylpurine-2,6-dione
CID 9202738
3-butyl-8-[[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55412528
3-butyl-8-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]-7-methylpurine-2,6-dione
CID 55544059
3-butyl-8-[[(2R)-8-chloro-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]-7-methylpurine-2,6-dione
CID 124918212
8-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-7-hexyl-3-methylpurine-2,6-dione
CID 16618705

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione?
The IUPAC name of 3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione (CID 55837660) is 3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1nc(CN1CCN(c3ncc(Cl)cc3Cl)CC1)n2C.
What is the InChIKey of 3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione?
The InChIKey is SACJYCWOHWRTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Cl2N7O2/c1-3-4-5-29-18-16(19(30)25-20(29)31)26(2)15(24-18)12-27-6-8-28(9-7-27)17-14(22)10-13(21)11-23-17/h10-11H,3-9,12H2,1-2H3,(H,25,30,31).
What are the key properties of 3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione?
3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione has a molecular weight of 466.37 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-[[4-(3,5-dichloro-2-pyridinyl)piperazin-1-yl]methyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 55837660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).